#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012954.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7012954
loop_
_publ_author_name
'Bassindale, Alan R.'
'Liu, Zhihua'
'MacKinnon, Iain A.'
'Taylor, Peter G.'
'Yang, Yuxing'
'Light, Mark E.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 A higher yielding route for T8 silsesquioxane cages and X-ray crystal
 structures of some novel spherosilicates
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2945
_journal_paper_doi               10.1039/b302950f
_journal_year                    2003
_chemical_formula_sum            'C64 H120 O28 Si8'
_chemical_formula_weight         1562.32
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.2590(10)
_cell_angle_beta                 109.9200(10)
_cell_angle_gamma                101.9080(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3683(3)
_cell_length_b                   18.0913(4)
_cell_length_c                   18.3397(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4055.20(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30226
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9597
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         13466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                8566
_reflns_number_total             13466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302950f.txt
_cod_data_source_block           s92_c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4055.20(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1680(2) 0.02460(17) 0.33529(18) 0.0169(7) Uani 1 1 d . . .
H1A H 0.1985 -0.0199 0.3317 0.020 Uiso 1 1 calc R . .
H1B H 0.1172 0.0137 0.2779 0.020 Uiso 1 1 calc R . .
C2 C 0.2558(2) 0.10528(18) 0.36645(19) 0.0195(7) Uani 1 1 d . . .
H2A H 0.3036 0.1173 0.4251 0.023 Uiso 1 1 calc R . .
H2B H 0.2240 0.1489 0.3675 0.023 Uiso 1 1 calc R . .
C3 C 0.3226(2) 0.11108(18) 0.31702(19) 0.0182(7) Uani 1 1 d . . .
C4 C 0.2552(3) 0.0999(2) 0.2277(2) 0.0291(8) Uani 1 1 d . . .
H4A H 0.2200 0.1409 0.2290 0.044 Uiso 1 1 calc R . .
H4B H 0.2024 0.0451 0.1986 0.044 Uiso 1 1 calc R . .
H4C H 0.2997 0.1064 0.1981 0.044 Uiso 1 1 calc R . .
C5 C 0.4067(2) 0.19566(18) 0.3624(2) 0.0283(8) Uani 1 1 d . . .
H5A H 0.3731 0.2376 0.3680 0.042 Uiso 1 1 calc R . .
H5B H 0.4476 0.2029 0.3301 0.042 Uiso 1 1 calc R . .
H5C H 0.4535 0.2008 0.4182 0.042 Uiso 1 1 calc R . .
C6 C 0.3767(2) 0.04495(18) 0.3186(2) 0.0209(8) Uani 1 1 d . . .
H6A H 0.4087 0.0479 0.3769 0.025 Uiso 1 1 calc R . .
H6B H 0.3227 -0.0097 0.2840 0.025 Uiso 1 1 calc R . .
C7 C 0.4599(3) 0.05422(19) 0.2867(2) 0.0223(8) Uani 1 1 d . . .
C8 C 0.4942(3) 0.0358(2) 0.1674(2) 0.0405(10) Uani 1 1 d . . .
H8A H 0.5257 0.0945 0.1830 0.061 Uiso 1 1 calc R . .
H8B H 0.4581 0.0087 0.1062 0.061 Uiso 1 1 calc R . .
H8C H 0.5494 0.0133 0.1890 0.061 Uiso 1 1 calc R . .
C9 C -0.0742(2) -0.24077(18) 0.29430(19) 0.0201(7) Uani 1 1 d . . .
H9A H -0.1348 -0.2842 0.2875 0.024 Uiso 1 1 calc R . .
H9B H -0.0926 -0.2324 0.2407 0.024 Uiso 1 1 calc R . .
C10 C 0.0198(3) -0.2704(2) 0.3102(2) 0.0288(8) Uani 1 1 d . . .
H10A H 0.0193 -0.3007 0.3476 0.035 Uiso 1 1 calc R . .
H10B H 0.0845 -0.2219 0.3410 0.035 Uiso 1 1 calc R . .
C11 C 0.0270(2) -0.32576(19) 0.2325(2) 0.0248(8) Uani 1 1 d . . .
C12 C -0.0698(3) -0.4027(2) 0.1841(2) 0.0388(10) Uani 1 1 d . . .
H12A H -0.0606 -0.4405 0.1391 0.058 Uiso 1 1 calc R . .
H12B H -0.1320 -0.3881 0.1599 0.058 Uiso 1 1 calc R . .
H12C H -0.0790 -0.4291 0.2223 0.058 Uiso 1 1 calc R . .
C13 C 0.1252(3) -0.3491(2) 0.2655(2) 0.0394(10) Uani 1 1 d . . .
H13A H 0.1187 -0.3774 0.3029 0.059 Uiso 1 1 calc R . .
H13B H 0.1873 -0.2996 0.2966 0.059 Uiso 1 1 calc R . .
H13C H 0.1324 -0.3853 0.2183 0.059 Uiso 1 1 calc R . .
C14 C 0.0396(3) -0.2769(2) 0.1783(2) 0.0393(10) Uani 1 1 d . . .
H14A H -0.0303 -0.2757 0.1451 0.047 Uiso 1 1 calc R . .
H14B H 0.0845 -0.2199 0.2159 0.047 Uiso 1 1 calc R . .
C15 C 0.0854(3) -0.3079(2) 0.1202(2) 0.0387(10) Uani 1 1 d . . .
C16 C 0.0609(3) -0.4104(2) -0.0052(2) 0.0483(11) Uani 1 1 d . . .
H16A H 0.0803 -0.3703 -0.0286 0.072 Uiso 1 1 calc R . .
H16B H 0.0072 -0.4604 -0.0506 0.072 Uiso 1 1 calc R . .
H16C H 0.1230 -0.4230 0.0239 0.072 Uiso 1 1 calc R . .
C17 C -0.1082(2) 0.17866(17) 0.39096(18) 0.0166(7) Uani 1 1 d . . .
H17A H -0.0481 0.2248 0.4014 0.020 Uiso 1 1 calc R . .
H17B H -0.1512 0.1517 0.3296 0.020 Uiso 1 1 calc R . .
C18 C -0.1751(2) 0.21170(18) 0.43312(18) 0.0182(7) Uani 1 1 d . . .
H18A H -0.1348 0.2305 0.4946 0.022 Uiso 1 1 calc R . .
H18B H -0.2389 0.1656 0.4165 0.022 Uiso 1 1 calc R . .
C19 C -0.2101(2) 0.28194(18) 0.41432(18) 0.0180(7) Uani 1 1 d . . .
C20 C -0.2833(3) 0.2988(2) 0.4562(2) 0.0314(9) Uani 1 1 d . . .
H20A H -0.2458 0.3141 0.5168 0.047 Uiso 1 1 calc R . .
H20B H -0.3446 0.2495 0.4332 0.047 Uiso 1 1 calc R . .
H20C H -0.3064 0.3436 0.4455 0.047 Uiso 1 1 calc R . .
C21 C -0.1160(3) 0.35898(18) 0.4485(2) 0.0290(9) Uani 1 1 d . . .
H21A H -0.0710 0.3489 0.4196 0.043 Uiso 1 1 calc R . .
H21B H -0.0760 0.3740 0.5088 0.043 Uiso 1 1 calc R . .
H21C H -0.1405 0.4036 0.4391 0.043 Uiso 1 1 calc R . .
C22 C -0.2700(2) 0.25254(18) 0.31867(19) 0.0225(8) Uani 1 1 d . . .
H22A H -0.2195 0.2474 0.2935 0.027 Uiso 1 1 calc R . .
H22B H -0.3218 0.1974 0.2977 0.027 Uiso 1 1 calc R . .
C23 C -0.3269(3) 0.3069(2) 0.2887(2) 0.0272(8) Uani 1 1 d . . .
C24 C -0.4921(3) 0.3169(2) 0.2180(2) 0.0431(10) Uani 1 1 d . . .
H24A H -0.4848 0.3630 0.2655 0.065 Uiso 1 1 calc R . .
H24B H -0.5662 0.2826 0.1858 0.065 Uiso 1 1 calc R . .
H24C H -0.4668 0.3377 0.1818 0.065 Uiso 1 1 calc R . .
C25 C 0.3528(2) 0.09798(17) 0.65435(18) 0.0163(7) Uani 1 1 d . . .
H25A H 0.3693 0.1067 0.7138 0.020 Uiso 1 1 calc R . .
H25B H 0.3802 0.0550 0.6325 0.020 Uiso 1 1 calc R . .
C26 C 0.4086(2) 0.17730(17) 0.64998(19) 0.0203(7) Uani 1 1 d . . .
H26A H 0.3745 0.2177 0.6654 0.024 Uiso 1 1 calc R . .
H26B H 0.3969 0.1663 0.5910 0.024 Uiso 1 1 calc R . .
C27 C 0.5281(2) 0.21694(18) 0.70570(19) 0.0209(8) Uani 1 1 d . . .
C28 C 0.5479(3) 0.2481(2) 0.7974(2) 0.0459(11) Uani 1 1 d . . .
H28A H 0.5226 0.2021 0.8118 0.069 Uiso 1 1 calc R . .
H28B H 0.5106 0.2868 0.8071 0.069 Uiso 1 1 calc R . .
H28C H 0.6234 0.2756 0.8324 0.069 Uiso 1 1 calc R . .
C29 C 0.5705(3) 0.2892(2) 0.6844(3) 0.0434(11) Uani 1 1 d . . .
H29A H 0.5355 0.3294 0.6956 0.065 Uiso 1 1 calc R . .
H29B H 0.5569 0.2697 0.6250 0.065 Uiso 1 1 calc R . .
H29C H 0.6464 0.3149 0.7191 0.065 Uiso 1 1 calc R . .
C30 C 0.5882(2) 0.15723(19) 0.69327(18) 0.0199(7) Uani 1 1 d . . .
H30A H 0.6625 0.1849 0.7346 0.024 Uiso 1 1 calc R . .
H30B H 0.5592 0.1103 0.7059 0.024 Uiso 1 1 calc R . .
C31 C 0.5855(3) 0.1251(2) 0.6077(2) 0.0251(8) Uani 1 1 d . . .
C32 C 0.6829(3) 0.0902(2) 0.5313(2) 0.0375(10) Uani 1 1 d . . .
H32A H 0.6402 0.0321 0.5043 0.056 Uiso 1 1 calc R . .
H32B H 0.7555 0.0961 0.5396 0.056 Uiso 1 1 calc R . .
H32C H 0.6546 0.1189 0.4956 0.056 Uiso 1 1 calc R . .
C33 C 0.2935(2) 0.23502(17) -0.11483(18) 0.0197(7) Uani 1 1 d . . .
H33A H 0.2188 0.2307 -0.1404 0.024 Uiso 1 1 calc R . .
H33B H 0.3095 0.2027 -0.1594 0.024 Uiso 1 1 calc R . .
C34 C 0.3101(2) 0.19869(17) -0.04693(18) 0.0182(7) Uani 1 1 d . . .
H34A H 0.2860 0.2274 -0.0063 0.022 Uiso 1 1 calc R . .
H34B H 0.3865 0.2107 -0.0163 0.022 Uiso 1 1 calc R . .
C35 C 0.2550(2) 0.10611(18) -0.07684(19) 0.0211(8) Uani 1 1 d . . .
C36 C 0.3003(3) 0.0588(2) -0.1312(2) 0.0337(9) Uani 1 1 d . . .
H36A H 0.2673 0.0000 -0.1477 0.050 Uiso 1 1 calc R . .
H36B H 0.3763 0.0743 -0.0991 0.050 Uiso 1 1 calc R . .
H36C H 0.2863 0.0718 -0.1814 0.050 Uiso 1 1 calc R . .
C37 C 0.2754(3) 0.0847(2) 0.0011(2) 0.0326(9) Uani 1 1 d . . .
H37A H 0.2447 0.1137 0.0351 0.049 Uiso 1 1 calc R . .
H37B H 0.3513 0.1009 0.0342 0.049 Uiso 1 1 calc R . .
H37C H 0.2433 0.0256 -0.0162 0.049 Uiso 1 1 calc R . .
C38 C 0.1355(2) 0.07862(18) -0.1298(2) 0.0247(8) Uani 1 1 d . . .
H38A H 0.1231 0.0929 -0.1799 0.030 Uiso 1 1 calc R . .
H38B H 0.1062 0.0184 -0.1497 0.030 Uiso 1 1 calc R . .
C39 C 0.0772(3) 0.1156(2) -0.0844(2) 0.0291(8) Uani 1 1 d . . .
C40 C -0.0439(4) 0.0908(3) -0.0264(3) 0.0778(17) Uani 1 1 d . . .
H40A H 0.0057 0.1272 0.0311 0.117 Uiso 1 1 calc R . .
H40B H -0.0930 0.0450 -0.0254 0.117 Uiso 1 1 calc R . .
H40C H -0.0831 0.1211 -0.0538 0.117 Uiso 1 1 calc R . .
C41 C 0.6893(2) 0.55598(17) 0.27408(17) 0.0154(7) Uani 1 1 d . . .
H41A H 0.6643 0.5054 0.2829 0.018 Uiso 1 1 calc R . .
H41B H 0.7632 0.5645 0.2827 0.018 Uiso 1 1 calc R . .
C42 C 0.6877(2) 0.62735(17) 0.34148(17) 0.0164(7) Uani 1 1 d . . .
H42A H 0.6138 0.6247 0.3270 0.020 Uiso 1 1 calc R . .
H42B H 0.7253 0.6789 0.3399 0.020 Uiso 1 1 calc R . .
C43 C 0.7364(2) 0.63102(18) 0.43158(18) 0.0184(7) Uani 1 1 d . . .
C44 C 0.8482(2) 0.6281(2) 0.45536(19) 0.0283(8) Uani 1 1 d . . .
H44A H 0.8801 0.6356 0.5146 0.042 Uiso 1 1 calc R . .
H44B H 0.8901 0.6718 0.4463 0.042 Uiso 1 1 calc R . .
H44C H 0.8460 0.5750 0.4205 0.042 Uiso 1 1 calc R . .
C45 C 0.7409(3) 0.71175(18) 0.49094(19) 0.0267(8) Uani 1 1 d . . .
H45A H 0.7643 0.7125 0.5480 0.040 Uiso 1 1 calc R . .
H45B H 0.6709 0.7170 0.4727 0.040 Uiso 1 1 calc R . .
H45C H 0.7903 0.7574 0.4900 0.040 Uiso 1 1 calc R . .
C46 C 0.6735(2) 0.55909(18) 0.44339(19) 0.0199(7) Uani 1 1 d . . .
H46A H 0.6704 0.5073 0.4042 0.024 Uiso 1 1 calc R . .
H46B H 0.7107 0.5623 0.5012 0.024 Uiso 1 1 calc R . .
C47 C 0.5638(3) 0.55768(19) 0.4285(2) 0.0239(8) Uani 1 1 d . . .
C48 C 0.4544(3) 0.5960(2) 0.4925(2) 0.0350(9) Uani 1 1 d . . .
H48A H 0.4362 0.6317 0.4625 0.053 Uiso 1 1 calc R . .
H48B H 0.4559 0.6182 0.5484 0.053 Uiso 1 1 calc R . .
H48C H 0.4018 0.5412 0.4611 0.053 Uiso 1 1 calc R . .
C49 C 0.7248(2) 0.54209(18) -0.11929(19) 0.0178(7) Uani 1 1 d . . .
H49A H 0.7966 0.5702 -0.0737 0.021 Uiso 1 1 calc R . .
H49B H 0.7234 0.4892 -0.1552 0.021 Uiso 1 1 calc R . .
C50 C 0.7019(2) 0.59406(18) -0.17191(19) 0.0185(7) Uani 1 1 d . . .
H50A H 0.6990 0.6453 -0.1364 0.022 Uiso 1 1 calc R . .
H50B H 0.6311 0.5643 -0.2186 0.022 Uiso 1 1 calc R . .
C51 C 0.7792(2) 0.61713(19) -0.20964(19) 0.0202(7) Uani 1 1 d . . .
C52 C 0.7313(3) 0.6579(2) -0.2689(2) 0.0399(10) Uani 1 1 d . . .
H52A H 0.7186 0.7055 -0.2378 0.060 Uiso 1 1 calc R . .
H52B H 0.6648 0.6189 -0.3147 0.060 Uiso 1 1 calc R . .
H52C H 0.7801 0.6755 -0.2922 0.060 Uiso 1 1 calc R . .
C53 C 0.8850(3) 0.6759(2) -0.1401(2) 0.0338(9) Uani 1 1 d . . .
H53A H 0.8762 0.7263 -0.1105 0.051 Uiso 1 1 calc R . .
H53B H 0.9342 0.6887 -0.1646 0.051 Uiso 1 1 calc R . .
H53C H 0.9128 0.6505 -0.1007 0.051 Uiso 1 1 calc R . .
C54 C 0.7918(3) 0.5383(2) -0.2592(2) 0.0269(8) Uani 1 1 d . . .
H54A H 0.8226 0.5130 -0.2197 0.032 Uiso 1 1 calc R . .
H54B H 0.7212 0.4994 -0.3004 0.032 Uiso 1 1 calc R . .
C55 C 0.8590(3) 0.5503(2) -0.3049(2) 0.0316(9) Uani 1 1 d . . .
C56 C 1.0244(3) 0.5603(2) -0.3058(2) 0.0369(10) Uani 1 1 d . . .
H56A H 0.9930 0.5154 -0.3608 0.055 Uiso 1 1 calc R . .
H56B H 1.0930 0.5588 -0.2720 0.055 Uiso 1 1 calc R . .
H56C H 1.0333 0.6125 -0.3131 0.055 Uiso 1 1 calc R . .
C57 C 0.6998(2) 0.33788(17) 0.03520(18) 0.0167(7) Uani 1 1 d . . .
H57A H 0.7142 0.3181 -0.0146 0.020 Uiso 1 1 calc R . .
H57B H 0.7681 0.3706 0.0841 0.020 Uiso 1 1 calc R . .
C58 C 0.6478(2) 0.26397(17) 0.05014(19) 0.0188(7) Uani 1 1 d . . .
H58A H 0.5761 0.2357 0.0044 0.023 Uiso 1 1 calc R . .
H58B H 0.6404 0.2845 0.1032 0.023 Uiso 1 1 calc R . .
C59 C 0.7040(2) 0.20032(18) 0.05514(19) 0.0178(7) Uani 1 1 d . . .
C60 C 0.7118(3) 0.16288(19) -0.02746(19) 0.0251(8) Uani 1 1 d . . .
H60A H 0.7602 0.2044 -0.0343 0.038 Uiso 1 1 calc R . .
H60B H 0.6422 0.1432 -0.0742 0.038 Uiso 1 1 calc R . .
H60C H 0.7380 0.1171 -0.0267 0.038 Uiso 1 1 calc R . .
C61 C 0.6373(2) 0.13425(18) 0.0711(2) 0.0250(8) Uani 1 1 d . . .
H61A H 0.6681 0.0907 0.0716 0.038 Uiso 1 1 calc R . .
H61B H 0.5657 0.1115 0.0266 0.038 Uiso 1 1 calc R . .
H61C H 0.6356 0.1583 0.1254 0.038 Uiso 1 1 calc R . .
C62 C 0.8126(2) 0.24296(18) 0.12884(19) 0.0207(8) Uani 1 1 d . . .
H62A H 0.8547 0.2831 0.1151 0.025 Uiso 1 1 calc R . .
H62B H 0.8038 0.2740 0.1784 0.025 Uiso 1 1 calc R . .
C63 C 0.8753(2) 0.1897(2) 0.1535(2) 0.0207(8) Uani 1 1 d . . .
C64 C 1.0235(3) 0.1877(2) 0.2594(2) 0.0310(9) Uani 1 1 d . . .
H64A H 0.9854 0.1382 0.2630 0.046 Uiso 1 1 calc R . .
H64B H 1.0798 0.2235 0.3148 0.046 Uiso 1 1 calc R . .
H64C H 1.0539 0.1727 0.2193 0.046 Uiso 1 1 calc R . .
O1 O 0.02640(15) -0.07215(11) 0.37292(12) 0.0190(5) Uani 1 1 d . . .
O2 O -0.00547(15) -0.14948(12) 0.46815(12) 0.0189(5) Uani 1 1 d . . .
O3 O 0.01980(15) 0.07648(11) 0.39148(12) 0.0170(5) Uani 1 1 d . . .
O4 O 0.17899(15) 0.05540(12) 0.49870(12) 0.0176(5) Uani 1 1 d . . .
O5 O 0.15602(15) -0.02595(12) 0.59320(12) 0.0204(5) Uani 1 1 d . . .
O6 O 0.16429(15) 0.12815(11) 0.63855(11) 0.0169(5) Uani 1 1 d . . .
O7 O 0.55292(19) 0.08718(15) 0.32993(14) 0.0356(6) Uani 1 1 d . . .
O8 O 0.41987(17) 0.02216(13) 0.20273(14) 0.0318(6) Uani 1 1 d . . .
O9 O 0.1716(2) -0.27620(19) 0.12748(16) 0.0645(9) Uani 1 1 d . . .
O10 O 0.0198(2) -0.37707(14) 0.05346(15) 0.0415(7) Uani 1 1 d . . .
O11 O -0.2857(2) 0.37589(16) 0.29720(17) 0.0527(8) Uani 1 1 d . . .
O12 O -0.43077(18) 0.26893(13) 0.24870(14) 0.0323(6) Uani 1 1 d . . .
O13 O 0.50936(19) 0.10070(18) 0.54257(15) 0.0541(8) Uani 1 1 d . . .
O14 O 0.68045(16) 0.12473(12) 0.61152(12) 0.0242(5) Uani 1 1 d . . .
O15 O 0.49807(15) 0.34829(11) -0.03988(12) 0.0175(5) Uani 1 1 d . . .
O16 O 0.62815(16) 0.46221(11) 0.10684(11) 0.0187(5) Uani 1 1 d . . .
O17 O 0.48774(15) 0.51884(11) 0.14360(12) 0.0175(5) Uani 1 1 d . . .
O18 O 0.65047(15) 0.61912(11) 0.14474(11) 0.0167(5) Uani 1 1 d . . .
O19 O 0.66098(16) 0.46019(12) -0.02641(12) 0.0192(5) Uani 1 1 d . . .
O20 O 0.64333(15) 0.60632(11) -0.00445(12) 0.0179(5) Uani 1 1 d . . .
O21 O 0.0854(2) 0.18653(15) -0.06038(17) 0.0485(7) Uani 1 1 d . . .
O22 O 0.0134(2) 0.05979(14) -0.07268(16) 0.0491(8) Uani 1 1 d . . .
O23 O 0.48975(19) 0.52993(16) 0.36202(14) 0.0448(7) Uani 1 1 d . . .
O24 O 0.55632(17) 0.59149(13) 0.50082(13) 0.0282(6) Uani 1 1 d . . .
O25 O 0.8320(2) 0.5575(2) -0.37085(17) 0.0744(11) Uani 1 1 d . . .
O26 O 0.95627(18) 0.55144(13) -0.26368(14) 0.0296(6) Uani 1 1 d . . .
O27 O 0.86356(18) 0.12141(14) 0.11122(15) 0.0361(6) Uani 1 1 d . . .
O28 O 0.95175(16) 0.23008(12) 0.23161(13) 0.0243(5) Uani 1 1 d . . .
Si1 Si 0.09676(6) 0.02149(5) 0.40119(5) 0.0141(2) Uani 1 1 d . . .
Si2 Si -0.05465(6) -0.14629(5) 0.37642(5) 0.0137(2) Uani 1 1 d . . .
Si3 Si -0.05867(7) 0.10546(5) 0.43045(5) 0.0144(2) Uani 1 1 d . . .
Si4 Si 0.21018(6) 0.06244(5) 0.59464(5) 0.0139(2) Uani 1 1 d . . .
Si5 Si 0.62024(7) 0.40396(5) 0.01881(5) 0.0143(2) Uani 1 1 d . . .
Si6 Si 0.37608(7) 0.34237(5) -0.07321(5) 0.0140(2) Uani 1 1 d . . .
Si7 Si 0.61172(7) 0.53928(5) 0.16513(5) 0.0144(2) Uani 1 1 d . . .
Si8 Si 0.63283(7) 0.52201(5) -0.07284(5) 0.0146(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Si1 114.6(2) . . ?
C1 C2 C3 117.6(2) . . ?
C4 C3 C5 109.9(3) . . ?
C4 C3 C2 110.8(3) . . ?
C5 C3 C2 107.4(2) . . ?
C4 C3 C6 111.5(3) . . ?
C5 C3 C6 109.1(2) . . ?
C2 C3 C6 108.1(2) . . ?
C7 C6 C3 113.4(2) . . ?
O7 C7 O8 122.2(3) . . ?
O7 C7 C6 125.3(3) . . ?
O8 C7 C6 112.5(3) . . ?
C10 C9 Si2 115.0(2) . . ?
C9 C10 C11 116.9(3) . . ?
C12 C11 C13 109.6(3) . . ?
C12 C11 C14 112.1(3) . . ?
C13 C11 C14 109.6(3) . . ?
C12 C11 C10 110.0(3) . . ?
C13 C11 C10 106.4(3) . . ?
C14 C11 C10 108.9(3) . . ?
C15 C14 C11 115.7(3) . . ?
O9 C15 O10 120.3(3) . . ?
O9 C15 C14 125.6(4) . . ?
O10 C15 C14 114.1(3) . . ?
C18 C17 Si3 111.9(2) . . ?
C17 C18 C19 117.5(2) . . ?
C21 C19 C20 109.6(3) . . ?
C21 C19 C22 111.0(3) . . ?
C20 C19 C22 110.0(3) . . ?
C21 C19 C18 111.0(2) . . ?
C20 C19 C18 107.9(2) . . ?
C22 C19 C18 107.3(2) . . ?
C23 C22 C19 115.1(3) . . ?
O11 C23 O12 122.8(3) . . ?
O11 C23 C22 125.4(3) . . ?
O12 C23 C22 111.8(3) . . ?
C26 C25 Si4 113.0(2) . . ?
C25 C26 C27 116.9(3) . . ?
C28 C27 C30 107.8(3) . . ?
C28 C27 C29 109.0(3) . . ?
C30 C27 C29 109.0(3) . . ?
C28 C27 C26 109.6(3) . . ?
C30 C27 C26 112.8(2) . . ?
C29 C27 C26 108.5(3) . . ?
C31 C30 C27 115.7(3) . . ?
O13 C31 O14 122.5(3) . . ?
O13 C31 C30 125.9(3) . . ?
O14 C31 C30 111.6(3) . . ?
C34 C33 Si6 112.5(2) . . ?
C33 C34 C35 116.8(2) . . ?
C36 C35 C37 109.4(3) . . ?
C36 C35 C38 107.2(3) . . ?
C37 C35 C38 109.2(3) . . ?
C36 C35 C34 109.9(3) . . ?
C37 C35 C34 107.8(3) . . ?
C38 C35 C34 113.2(3) . . ?
C39 C38 C35 114.4(3) . . ?
O21 C39 O22 122.8(3) . . ?
O21 C39 C38 125.5(3) . . ?
O22 C39 C38 111.7(3) . . ?
C42 C41 Si7 116.8(2) . . ?
C41 C42 C43 115.9(2) . . ?
C44 C43 C45 108.7(2) . . ?
C44 C43 C42 110.8(2) . . ?
C45 C43 C42 108.3(2) . . ?
C44 C43 C46 107.0(2) . . ?
C45 C43 C46 109.7(2) . . ?
C42 C43 C46 112.3(2) . . ?
C47 C46 C43 113.2(2) . . ?
O23 C47 O24 122.2(3) . . ?
O23 C47 C46 126.1(3) . . ?
O24 C47 C46 111.8(3) . . ?
C50 C49 Si8 114.4(2) . . ?
C49 C50 C51 117.5(3) . . ?
C53 C51 C52 110.2(3) . . ?
C53 C51 C50 110.2(3) . . ?
C52 C51 C50 107.4(3) . . ?
C53 C51 C54 110.3(3) . . ?
C52 C51 C54 110.0(3) . . ?
C50 C51 C54 108.7(2) . . ?
C55 C54 C51 114.8(3) . . ?
O25 C55 O26 121.7(3) . . ?
O25 C55 C54 126.0(3) . . ?
O26 C55 C54 112.3(3) . . ?
C58 C57 Si5 113.7(2) . . ?
C57 C58 C59 117.1(2) . . ?
C60 C59 C62 111.5(3) . . ?
C60 C59 C61 110.1(2) . . ?
C62 C59 C61 110.2(2) . . ?
C60 C59 C58 110.2(2) . . ?
C62 C59 C58 108.1(2) . . ?
C61 C59 C58 106.6(2) . . ?
C63 C62 C59 117.2(3) . . ?
O27 C63 O28 122.5(3) . . ?
O27 C63 C62 127.2(3) . . ?
O28 C63 C62 110.3(3) . . ?
Si1 O1 Si2 155.88(13) . . ?
Si2 O2 Si3 151.82(14) . 2_556 ?
Si3 O3 Si1 139.61(13) . . ?
Si1 O4 Si4 152.19(14) . . ?
Si4 O5 Si3 155.20(14) . 2_556 ?
Si2 O6 Si4 140.15(13) 2_556 . ?
C7 O8 C8 115.5(3) . . ?
C15 O10 C16 116.4(3) . . ?
C23 O12 C24 115.6(3) . . ?
C31 O14 C32 114.9(3) . . ?
Si6 O15 Si5 148.14(13) . . ?
Si5 O16 Si7 153.23(14) . . ?
Si7 O17 Si8 147.90(13) . 2_665 ?
Si6 O18 Si7 143.47(13) 2_665 . ?
Si5 O19 Si8 143.70(14) . . ?
Si6 O20 Si8 152.99(13) 2_665 . ?
C39 O22 C40 115.5(3) . . ?
C47 O24 C48 115.8(3) . . ?
C55 O26 C56 115.1(3) . . ?
C63 O28 C64 115.3(2) . . ?
O1 Si1 O4 109.18(11) . . ?
O1 Si1 O3 108.85(11) . . ?
O4 Si1 O3 108.54(10) . . ?
O1 Si1 C1 108.38(12) . . ?
O4 Si1 C1 110.06(12) . . ?
O3 Si1 C1 111.79(12) . . ?
O2 Si2 O1 108.56(11) . . ?
O2 Si2 O6 108.99(10) . 2_556 ?
O1 Si2 O6 108.58(11) . 2_556 ?
O2 Si2 C9 111.60(13) . . ?
O1 Si2 C9 107.91(12) . . ?
O6 Si2 C9 111.11(12) 2_556 . ?
O5 Si3 O3 108.98(11) 2_556 . ?
O5 Si3 O2 109.30(11) 2_556 2_556 ?
O3 Si3 O2 108.80(11) . 2_556 ?
O5 Si3 C17 109.80(12) 2_556 . ?
O3 Si3 C17 111.69(12) . . ?
O2 Si3 C17 108.24(12) 2_556 . ?
O5 Si4 O4 108.44(11) . . ?
O5 Si4 O6 109.08(11) . . ?
O4 Si4 O6 108.54(11) . . ?
O5 Si4 C25 111.19(12) . . ?
O4 Si4 C25 111.00(12) . . ?
O6 Si4 C25 108.54(12) . . ?
O16 Si5 O19 109.14(10) . . ?
O16 Si5 O15 108.11(11) . . ?
O19 Si5 O15 109.52(11) . . ?
O16 Si5 C57 110.89(12) . . ?
O19 Si5 C57 109.52(12) . . ?
O15 Si5 C57 109.63(12) . . ?
O20 Si6 O15 108.83(11) 2_665 . ?
O20 Si6 O18 109.61(10) 2_665 2_665 ?
O15 Si6 O18 109.06(10) . 2_665 ?
O20 Si6 C33 109.07(12) 2_665 . ?
O15 Si6 C33 109.06(13) . . ?
O18 Si6 C33 111.18(12) 2_665 . ?
O16 Si7 O17 109.11(11) . . ?
O16 Si7 O18 109.39(10) . . ?
O17 Si7 O18 108.46(11) . . ?
O16 Si7 C41 107.17(12) . . ?
O17 Si7 C41 111.55(12) . . ?
O18 Si7 C41 111.12(12) . . ?
O19 Si8 O20 109.05(11) . . ?
O19 Si8 O17 109.23(11) . 2_665 ?
O20 Si8 O17 108.33(11) . 2_665 ?
O19 Si8 C49 108.53(12) . . ?
O20 Si8 C49 110.26(12) . . ?
O17 Si8 C49 111.40(13) 2_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.527(4) . ?
C1 Si1 1.836(3) . ?
C2 C3 1.535(4) . ?
C3 C4 1.521(4) . ?
C3 C5 1.528(4) . ?
C3 C6 1.557(4) . ?
C6 C7 1.499(4) . ?
C7 O7 1.206(4) . ?
C7 O8 1.340(4) . ?
C8 O8 1.440(3) . ?
C9 C10 1.523(4) . ?
C9 Si2 1.828(3) . ?
C10 C11 1.546(4) . ?
C11 C12 1.526(4) . ?
C11 C13 1.531(4) . ?
C11 C14 1.533(4) . ?
C14 C15 1.475(5) . ?
C15 O9 1.197(4) . ?
C15 O10 1.350(4) . ?
C16 O10 1.444(4) . ?
C17 C18 1.537(4) . ?
C17 Si3 1.833(3) . ?
C18 C19 1.542(4) . ?
C19 C21 1.523(4) . ?
C19 C20 1.530(4) . ?
C19 C22 1.537(4) . ?
C22 C23 1.505(4) . ?
C23 O11 1.207(4) . ?
C23 O12 1.337(4) . ?
C24 O12 1.449(4) . ?
C25 C26 1.530(4) . ?
C25 Si4 1.829(3) . ?
C26 C27 1.547(4) . ?
C27 C28 1.517(4) . ?
C27 C30 1.532(4) . ?
C27 C29 1.534(4) . ?
C30 C31 1.497(4) . ?
C31 O13 1.197(4) . ?
C31 O14 1.344(4) . ?
C32 O14 1.444(4) . ?
C33 C34 1.536(4) . ?
C33 Si6 1.834(3) . ?
C34 C35 1.541(4) . ?
C35 C36 1.531(4) . ?
C35 C37 1.534(4) . ?
C35 C38 1.543(4) . ?
C38 C39 1.497(4) . ?
C39 O21 1.199(4) . ?
C39 O22 1.334(4) . ?
C40 O22 1.453(4) . ?
C41 C42 1.528(4) . ?
C41 Si7 1.825(3) . ?
C42 C43 1.535(4) . ?
C43 C44 1.531(4) . ?
C43 C45 1.532(4) . ?
C43 C46 1.537(4) . ?
C46 C47 1.498(4) . ?
C47 O23 1.193(4) . ?
C47 O24 1.347(4) . ?
C48 O24 1.442(4) . ?
C49 C50 1.531(4) . ?
C49 Si8 1.829(3) . ?
C50 C51 1.543(4) . ?
C51 C53 1.523(4) . ?
C51 C52 1.533(4) . ?
C51 C54 1.545(4) . ?
C54 C55 1.501(4) . ?
C55 O25 1.190(4) . ?
C55 O26 1.336(4) . ?
C56 O26 1.450(4) . ?
C57 C58 1.534(4) . ?
C57 Si5 1.833(3) . ?
C58 C59 1.542(4) . ?
C59 C60 1.530(4) . ?
C59 C62 1.530(4) . ?
C59 C61 1.532(4) . ?
C62 C63 1.506(4) . ?
C63 O27 1.202(4) . ?
C63 O28 1.343(4) . ?
C64 O28 1.448(3) . ?
O1 Si1 1.614(2) . ?
O1 Si2 1.617(2) . ?
O2 Si2 1.611(2) . ?
O2 Si3 1.625(2) 2_556 ?
O3 Si3 1.625(2) . ?
O3 Si1 1.632(2) . ?
O4 Si1 1.618(2) . ?
O4 Si4 1.621(2) . ?
O5 Si4 1.616(2) . ?
O5 Si3 1.619(2) 2_556 ?
O6 Si2 1.623(2) 2_556 ?
O6 Si4 1.626(2) . ?
O15 Si6 1.617(2) . ?
O15 Si5 1.622(2) . ?
O16 Si5 1.613(2) . ?
O16 Si7 1.617(2) . ?
O17 Si7 1.623(2) . ?
O17 Si8 1.623(2) 2_665 ?
O18 Si6 1.623(2) 2_665 ?
O18 Si7 1.627(2) . ?
O19 Si5 1.619(2) . ?
O19 Si8 1.620(2) . ?
O20 Si6 1.614(2) 2_665 ?
O20 Si8 1.621(2) . ?
Si2 O6 1.623(2) 2_556 ?
Si3 O5 1.619(2) 2_556 ?
Si3 O2 1.625(2) 2_556 ?
Si6 O20 1.614(2) 2_665 ?
Si6 O18 1.623(2) 2_665 ?
Si8 O17 1.623(2) 2_665 ?
